N-[(4-bromothiophen-2-yl)methyl]-2,3-dihydro-1H-isoindole-5-carboxamide

C14H13BrN2OS — CID 103998997

IUPACN-[(4-bromothiophen-2-yl)methyl]-2,3-dihydro-1H-isoindole-5-carboxamide
SMILESO=C(NCc1cc(Br)cs1)c1ccc2c(c1)CNC2
InChIInChI=1S/C14H13BrN2OS/c15-12-4-13(19-8-12)7-17-14(18)9-1-2-10-5-16-6-11(10)3-9/h1-4,8,16H,5-7H2,(H,17,18)
InChIKeyNGURSPSFUJKVRI-UHFFFAOYSA-N
MW337.24 g/mol
LogP3.04
Rot. Bonds3

About N-[(4-bromothiophen-2-yl)methyl]-2,3-dihydro-1H-isoindole-5-carboxamide

N-[(4-bromothiophen-2-yl)methyl]-2,3-dihydro-1H-isoindole-5-carboxamide (PubChem CID 103998997) has the molecular formula C14H13BrN2OS and a molecular weight of 337.24 g/mol. Its IUPAC name is N-[(4-bromothiophen-2-yl)methyl]-2,3-dihydro-1H-isoindole-5-carboxamide.

Molecular Properties

Compound NameN-[(4-bromothiophen-2-yl)methyl]-2,3-dihydro-1H-isoindole-5-carboxamide
PubChem CID103998997
Molecular FormulaC14H13BrN2OS
Molecular Weight337.24 g/mol
Exact Mass335.99
IUPAC NameN-[(4-bromothiophen-2-yl)methyl]-2,3-dihydro-1H-isoindole-5-carboxamide
SMILESO=C(NCc1cc(Br)cs1)c1ccc2c(c1)CNC2
InChIInChI=1S/C14H13BrN2OS/c15-12-4-13(19-8-12)7-17-14(18)9-1-2-10-5-16-6-11(10)3-9/h1-4,8,16H,5-7H2,(H,17,18)
InChIKeyNGURSPSFUJKVRI-UHFFFAOYSA-N
XLogP3.04
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.24
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-N-[(4-bromothiophen-2-yl)methyl]-3-chlorobenzamide
CID 81295807
N-(2-methylpropyl)-2,3-dihydro-1H-isoindole-5-carboxamide
CID 82171853
N-[(4-bromothiophen-2-yl)methyl]-3-fluoro-4-methoxybenzamide
CID 60794568
4-bromo-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-3-methylbenzamide
CID 105357575
N-[(3-fluorophenyl)methyl]-2,3-dihydro-1H-isoindole-5-carboxamide
CID 103997880
N-[(4-bromothiophen-2-yl)methyl]-4-(difluoromethylsulfanyl)benzamide
CID 47250267
N-[(4-cyanophenyl)methyl]-2,3-dihydro-1H-isoindole-5-carboxamide
CID 103998461
N-[(2-methylpyrimidin-4-yl)methyl]-2,3-dihydro-1H-isoindole-5-carboxamide
CID 103998603
N-(3-aminopropyl)-2,3-dihydro-1H-isoindole-5-carboxamide
CID 103998692
N-[(4-bromothiophen-2-yl)methyl]-6-(trifluoromethyl)pyridine-3-carboxamide
CID 47250304
N-[(4-bromothiophen-2-yl)methyl]-2,6-dihydroxybenzamide
CID 113254483
4-amino-N-[2-(4-bromothiophen-2-yl)ethyl]benzamide
CID 115161035

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-2,3-dihydro-1H-isoindole-5-carboxamide?
The IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-2,3-dihydro-1H-isoindole-5-carboxamide (CID 103998997) is N-[(4-bromothiophen-2-yl)methyl]-2,3-dihydro-1H-isoindole-5-carboxamide.
What is the SMILES notation for N-[(4-bromothiophen-2-yl)methyl]-2,3-dihydro-1H-isoindole-5-carboxamide?
The canonical SMILES for N-[(4-bromothiophen-2-yl)methyl]-2,3-dihydro-1H-isoindole-5-carboxamide is O=C(NCc1cc(Br)cs1)c1ccc2c(c1)CNC2.
What is the InChIKey of N-[(4-bromothiophen-2-yl)methyl]-2,3-dihydro-1H-isoindole-5-carboxamide?
The InChIKey is NGURSPSFUJKVRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2OS/c15-12-4-13(19-8-12)7-17-14(18)9-1-2-10-5-16-6-11(10)3-9/h1-4,8,16H,5-7H2,(H,17,18).
What are the key properties of N-[(4-bromothiophen-2-yl)methyl]-2,3-dihydro-1H-isoindole-5-carboxamide?
N-[(4-bromothiophen-2-yl)methyl]-2,3-dihydro-1H-isoindole-5-carboxamide has a molecular weight of 337.24 g/mol, XLogP of 3.04, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromothiophen-2-yl)methyl]-2,3-dihydro-1H-isoindole-5-carboxamide is sourced from PubChem (CID 103998997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).